Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

DOI

This entry provides the most stable defect configurations of hydrogen, carbon, and nitrogen impurities in alumina, which are identified through ab initio molecular dynamics in various charge states and structural relaxations with the PBE functional. The structural configurations related to carbon and nitrogen impurities are found to depend on the total charge set in the simulation cell.

Identifier
DOI http://dx.doi.org/doi:10.24435/materialscloud:2019.0027/v1
Source https://archive.materialscloud.org/2019.0027/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2019.0027/v1
Provenance
Creator Pasquarello, Alfredo;Guo, Zhendong;Ambrosio, Francesco
Publisher Materials Cloud
Publication Year 2019
Rights Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode;info:eu-repo/semantics/openAccess
OpenAccess true
Contact Materials Cloud
Representation
Language English
Resource Type Dataset
Coverage
Discipline Materials Science And Engineering